5-[2-(1-methyl-1H-imidazol-2-yl)phenyl]-3-phenyl-1H-1,2,4-triazole

• ChemBase编号: 485038
• 分子式: C18H15N5
• 平均质量: 301.3452
• 单一同位素质量: 301.13274551
• SMILES: n1c([nH]nc1c1ccccc1)c1c(c2n(ccn2)C)cccc1
• Canonical SMILES: Cn1ccnc1c1ccccc1c1[nH]nc(n1)c1ccccc1
• InChI: InChI=1S/C18H15N5/c1-23-12-11-19-18(23)15-10-6-5-9-14(15)17-20-16(21-22-17)13-7-3-2-4-8-13/h2-12H,1H3,(H,20,21,22)
• InChIKey: BOUQUWVLSPNPAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(1-methyl-1H-imidazol-2-yl)phenyl]-3-phenyl-1H-1,2,4-triazole
• IUPAC传统名: 3-[2-(1-methylimidazol-2-yl)phenyl]-5-phenyl-2H-1,2,4-triazole
• 别名: 5-[2-(1-methyl-1H-imidazol-2-yl)phenyl]-3-phenyl-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 8.0275545
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6392198
• LogD (pH = 7.4): 4.069763
• Log P: 4.175255
• 摩尔折射率: 122.3853 cm^3
• 极化性: 35.706352 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.26
• LOG S: -4.18
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 3